3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol

C37H42O9 — CID 101084343

IUPAC3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
SMILESCOc1cc(O)c(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2C)c(OC)c1OC
InChIInChI=1S/C37H42O9/c1-25-32(43-22-27-16-10-6-11-17-27)35(44-23-28-18-12-7-13-19-28)31(24-42-21-26-14-8-5-9-15-26)45-37(25)46-33-29(38)20-30(39-2)34(40-3)36(33)41-4/h5-20,25,31-32,35,37-38H,21-24H2,1-4H3/t25-,31+,32+,35+,37+/m0/s1
InChIKeyVPUIZNKELMYDAL-CLWXOMDOSA-N
MW630.73 g/mol
LogP6.55
Rot. Bonds15

About 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol

3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol (PubChem CID 101084343) has the molecular formula C37H42O9 and a molecular weight of 630.73 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
PubChem CID101084343
Molecular FormulaC37H42O9
Molecular Weight630.73 g/mol
Exact Mass630.28
IUPAC Name3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
SMILESCOc1cc(O)c(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2C)c(OC)c1OC
InChIInChI=1S/C37H42O9/c1-25-32(43-22-27-16-10-6-11-17-27)35(44-23-28-18-12-7-13-19-28)31(24-42-21-26-14-8-5-9-15-26)45-37(25)46-33-29(38)20-30(39-2)34(40-3)36(33)41-4/h5-20,25,31-32,35,37-38H,21-24H2,1-4H3/t25-,31+,32+,35+,37+/m0/s1
InChIKeyVPUIZNKELMYDAL-CLWXOMDOSA-N
XLogP6.55
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101120435
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 54507216
(3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol
CID 59491253
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90859316
1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone
CID 10556883
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
The IUPAC name of 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol (CID 101084343) is 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol.
What is the SMILES notation for 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
The canonical SMILES for 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol is COc1cc(O)c(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2C)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
The InChIKey is VPUIZNKELMYDAL-CLWXOMDOSA-N. The full InChI is InChI=1S/C37H42O9/c1-25-32(43-22-27-16-10-6-11-17-27)35(44-23-28-18-12-7-13-19-28)31(24-42-21-26-14-8-5-9-15-26)45-37(25)46-33-29(38)20-30(39-2)34(40-3)36(33)41-4/h5-20,25,31-32,35,37-38H,21-24H2,1-4H3/t25-,31+,32+,35+,37+/m0/s1.
What are the key properties of 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol?
3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol has a molecular weight of 630.73 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol is sourced from PubChem (CID 101084343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).